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Compound Detail

CHEMBL4563655

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CCN(CC)CCOc1ccc2c(=O)c3cc(Cl)ccc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4563655
Phase Preclinical
Structure Type MOL
InChI Key NJJBEDBJCBUOCR-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
4.06
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN2O2
MW 344.84
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.95

Activity Summary

IC50 5 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.67 6.395 212.0 4
Plasmodium berghei
CHEMBL612653
 IC50 6.66 6.66 221.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 212.0 nM 6.67 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium berghei IC50 = 221.0 nM 6.66 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
Plasmodium falciparum IC50 = 304.0 nM 6.52 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 351.0 nM 6.46 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 1163.0 nM 5.93 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 4
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 1
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine